2-piperazin-1-yl-3-quinazolin-4-yl-6-[1-(triphenylmethyl)pyrazol-1-ium-1-yl]benzoic acid

Systemtic Name: 2-piperazin-1-yl-3-quinazolin-4-yl-6-[1-(triphenylmethyl)pyrazol-1-ium-1-yl]benzoic acid Openeye Name: 2-piperazin-1-yl-3-quinazolin-4-yl-6-(1-tritylpyrazol-1-ium-1-yl)benzoic acid CAS Name: 2-(1-piperazinyl)-3-(4-quinazolinyl)-6-[1-(triphenylmethyl)-1-pyrazol-1-iumyl]benzoic acid IUPAC Name: 2-piperazin-1-yl-3-quinazolin-4-yl-6-(1-tritylpyrazol-1-ium-1-yl)benzoic acid Traditional Name: 2-piperazino-3-quinazolin-4-yl-6-(1-tritylpyrazol-1-ium-1-yl)benzoic acid Formula: C41H35N6O2+ MolecularWeight: 643.7556

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C2=C(C=CC(=C2C(=O)O)[N+]3(C=CC=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=NC=NC8=CC=CC=C87

Isomeric SMILES

C1CN(CCN1)C2=C(C=CC(=C2C(=O)O)[N+]3(C=CC=N3)C(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)C7=NC=NC8=CC=CC=C87

InChI

InChI=1S/C41H34N6O2/c48-40(49)37-36(22-21-34(39(37)46-26-24-42-25-27-46)38-33-19-10-11-20-35(33)43-29-44-38)47(28-12-23-45-47)41(30-13-4-1-5-14-30,31-15-6-2-7-16-31)32-17-8-3-9-18-32/h1-23,28-29,42H,24-27H2/p+1